[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethylbenzoate

C25H28N4O6 — CID 24982478

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCC(=O)N(CCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C25H28N4O6/c1-3-17-9-11-19(12-10-17)24(32)35-16-20(30)28(13-14-34-2)21-22(26)29(25(33)27-23(21)31)15-18-7-5-4-6-8-18/h4-12H,3,13-16,26H2,1-2H3,(H,27,31,33)
InChIKeyLVDYTWQGBABKJH-UHFFFAOYSA-N
MW480.52 g/mol
LogP1.57
Rot. Bonds10

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethylbenzoate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethylbenzoate (PubChem CID 24982478) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethylbenzoate
PubChem CID24982478
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCC(=O)N(CCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C25H28N4O6/c1-3-17-9-11-19(12-10-17)24(32)35-16-20(30)28(13-14-34-2)21-22(26)29(25(33)27-23(21)31)15-18-7-5-4-6-8-18/h4-12H,3,13-16,26H2,1-2H3,(H,27,31,33)
InChIKeyLVDYTWQGBABKJH-UHFFFAOYSA-N
XLogP1.57
TPSA136.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethylbenzoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethylbenzoate (CID 24982478) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethylbenzoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethylbenzoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethylbenzoate is CCc1ccc(C(=O)OCC(=O)N(CCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethylbenzoate?
The InChIKey is LVDYTWQGBABKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-3-17-9-11-19(12-10-17)24(32)35-16-20(30)28(13-14-34-2)21-22(26)29(25(33)27-23(21)31)15-18-7-5-4-6-8-18/h4-12H,3,13-16,26H2,1-2H3,(H,27,31,33).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethylbenzoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethylbenzoate has a molecular weight of 480.52 g/mol, XLogP of 1.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethylbenzoate is sourced from PubChem (CID 24982478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).